1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane

C9H16F2S2 — CID 155073811

IUPAC1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane
SMILESCC(C)C/C=C/C(F)(F)S1(C)CS1
InChIInChI=1S/C9H16F2S2/c1-8(2)5-4-6-9(10,11)13(3)7-12-13/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyOQNJEYORBUFZTG-GQCTYLIASA-N
MW226.36 g/mol
LogP4.24
Rot. Bonds4

About 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane

1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane (PubChem CID 155073811) has the molecular formula C9H16F2S2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane.

Molecular Properties

Compound Name1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane
PubChem CID155073811
Molecular FormulaC9H16F2S2
Molecular Weight226.36 g/mol
Exact Mass226.07
IUPAC Name1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane
SMILESCC(C)C/C=C/C(F)(F)S1(C)CS1
InChIInChI=1S/C9H16F2S2/c1-8(2)5-4-6-9(10,11)13(3)7-12-13/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyOQNJEYORBUFZTG-GQCTYLIASA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(E)-1,1-difluoro-5-methyl-1-methylsulfanylhex-2-ene
CID 126735169
(E)-4-(tert-butyldisulfanyl)-1,1,1-trifluoro-5-methylhex-2-ene
CID 169964886

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane?
The IUPAC name of 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane (CID 155073811) is 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane.
What is the SMILES notation for 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane?
The canonical SMILES for 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane is CC(C)C/C=C/C(F)(F)S1(C)CS1.
What is the InChIKey of 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane?
The InChIKey is OQNJEYORBUFZTG-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16F2S2/c1-8(2)5-4-6-9(10,11)13(3)7-12-13/h4,6,8H,5,7H2,1-3H3/b6-4+.
What are the key properties of 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane?
1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane has a molecular weight of 226.36 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,1-difluoro-5-methylhex-2-enyl]-1-methyldithiirane is sourced from PubChem (CID 155073811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).